(3S)-3-(2,2-difluoropropylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one

C24H24F2N8O — CID 131964646

IUPAC(3S)-3-(2,2-difluoropropylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(NCC(C)(F)F)C(=O)N4)ncnc21
InChIInChI=1S/C24H24F2N8O/c1-5-34-20(15-9-27-13(2)28-10-15)33-19-18(29-12-30-21(19)34)14-6-7-17-16(8-14)24(4,22(35)32-17)31-11-23(3,25)26/h6-10,12,31H,5,11H2,1-4H3,(H,32,35)/t24-/m0/s1
InChIKeyVGUJGGOGRNQRLD-DEOSSOPVSA-N
MW478.51 g/mol
LogP3.69
Rot. Bonds6

About (3S)-3-(2,2-difluoropropylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one

(3S)-3-(2,2-difluoropropylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one (PubChem CID 131964646) has the molecular formula C24H24F2N8O and a molecular weight of 478.51 g/mol. Its IUPAC name is (3S)-3-(2,2-difluoropropylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-(2,2-difluoropropylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one
PubChem CID131964646
Molecular FormulaC24H24F2N8O
Molecular Weight478.51 g/mol
Exact Mass478.20
IUPAC Name(3S)-3-(2,2-difluoropropylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(NCC(C)(F)F)C(=O)N4)ncnc21
InChIInChI=1S/C24H24F2N8O/c1-5-34-20(15-9-27-13(2)28-10-15)33-19-18(29-12-30-21(19)34)14-6-7-17-16(8-14)24(4,22(35)32-17)31-11-23(3,25)26/h6-10,12,31H,5,11H2,1-4H3,(H,32,35)/t24-/m0/s1
InChIKeyVGUJGGOGRNQRLD-DEOSSOPVSA-N
XLogP3.69
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,2-difluoropropylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one?
The IUPAC name of (3S)-3-(2,2-difluoropropylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one (CID 131964646) is (3S)-3-(2,2-difluoropropylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one.
What is the SMILES notation for (3S)-3-(2,2-difluoropropylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one?
The canonical SMILES for (3S)-3-(2,2-difluoropropylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one is CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(NCC(C)(F)F)C(=O)N4)ncnc21.
What is the InChIKey of (3S)-3-(2,2-difluoropropylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one?
The InChIKey is VGUJGGOGRNQRLD-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H24F2N8O/c1-5-34-20(15-9-27-13(2)28-10-15)33-19-18(29-12-30-21(19)34)14-6-7-17-16(8-14)24(4,22(35)32-17)31-11-23(3,25)26/h6-10,12,31H,5,11H2,1-4H3,(H,32,35)/t24-/m0/s1.
What are the key properties of (3S)-3-(2,2-difluoropropylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one?
(3S)-3-(2,2-difluoropropylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one has a molecular weight of 478.51 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,2-difluoropropylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one is sourced from PubChem (CID 131964646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).